6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 834286
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN1CCCCC1)C
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H28N8/c1-24-17(12-25-7-3-2-4-8-25)22-23-18(24)14-5-9-26(10-6-14)16-11-15(19)20-13-21-16/h11,13-14H,2-10,12H2,1H3,(H2,19,20,21)
• InChIKey: NUSDEIYKQILEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0885713
• LogD (pH = 7.4): 0.5685624
• Log P: 0.92021906
• 摩尔折射率: 106.7946 cm^3
• 极化性: 38.356503 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.87
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4